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Relevance of silica surface morphology in Ampyra adsorption. Insights from quantum chemical calculations

Author:
Grau, E. Noseda, Román, G., Compañy, A. Díaz, Brizuela, G., Juan, A., Simonetti, S.
Source:
RSC advances 2019 v.9 no.8 pp. 4415-4421
ISSN:
2046-2069
Subject:
adsorption, drugs, hydrogen bonding, hydroxylation, quantum mechanics, silica, Austria
Abstract:
Theoretical calculations are performed using the Vienna Ab-initio simulation package (VASP) to understand the mechanisms that control the adsorption of Ampyra drug on the different crystallographic planes of β-cristobalite: the hydroxylated (111) and (100) surfaces. The Ampyra-silica interaction is most favored on the (100) surface where the entire ring of the molecule interacts with the surface while on the (111) face, lesser exchange and fewer non-polar atoms are involved. Calculations show that the interactions mainly occur at the interface between the Ampyra and the closest silanol groups, according to the formation of the H-bonding interactions. The results indicate that the H-bonds have an important influence on the adsorption of the Ampyra. In consequence, adsorption on the (111) surface is observed to a lesser extent than on the (100) surface according the smaller hydroxyl density.
Agid:
6312563